tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate

C17H23ClN2O4 — CID 162410779

IUPACtert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COc1c2cc(CO)nc1Cl
InChIInChI=1S/C17H23ClN2O4/c1-16(2,3)24-15(22)20-6-4-17(5-7-20)10-23-13-12(17)8-11(9-21)19-14(13)18/h8,21H,4-7,9-10H2,1-3H3
InChIKeyKVHNSPVRTRUSHZ-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate

tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate (PubChem CID 162410779) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate
PubChem CID162410779
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nametert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COc1c2cc(CO)nc1Cl
InChIInChI=1S/C17H23ClN2O4/c1-16(2,3)24-15(22)20-6-4-17(5-7-20)10-23-13-12(17)8-11(9-21)19-14(13)18/h8,21H,4-7,9-10H2,1-3H3
InChIKeyKVHNSPVRTRUSHZ-UHFFFAOYSA-N
XLogP2.89
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate (CID 162410779) is tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)COc1c2cc(CO)nc1Cl.
What is the InChIKey of tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate?
The InChIKey is KVHNSPVRTRUSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-16(2,3)24-15(22)20-6-4-17(5-7-20)10-23-13-12(17)8-11(9-21)19-14(13)18/h8,21H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate?
tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-5-(hydroxymethyl)spiro[2H-furo[2,3-c]pyridine-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 162410779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).